3RGR
Crystal structure of ketosteroid isomerase M116A from Pseudomonas putida
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-02-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.097 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 35.820, 94.723, 72.391 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.500 - 1.594 |
| R-factor | 0.18098 |
| Rwork | 0.179 |
| R-free | 0.22535 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cpo |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.989 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 36.195 | 36.195 | 1.680 |
| High resolution limit [Å] | 1.594 | 5.040 | 1.594 |
| Rmerge | 0.027 | 0.566 | |
| Number of reflections | 16562 | ||
| <I/σ(I)> | 14.1 | 19.8 | 1.3 |
| Completeness [%] | 98.0 | 99.4 | 87.3 |
| Redundancy | 4 | 4 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 298 | 1 M ammonium sulfate, 40 mM potassium phosphate pH 7.2, 1 mM EDTA, 2 mM DTT, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
